1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol

C15H22N2O4 — CID 61424541

IUPAC1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
SMILESCCC1COC(C)CN1c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-13-9-21-10(2)8-16(13)14-6-5-12(11(3)18)7-15(14)17(19)20/h5-7,10-11,13,18H,4,8-9H2,1-3H3
InChIKeyXMZQDHWJXXCWLJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol

1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol (PubChem CID 61424541) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
PubChem CID61424541
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
SMILESCCC1COC(C)CN1c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-4-13-9-21-10(2)8-16(13)14-6-5-12(11(3)18)7-15(14)17(19)20/h5-7,10-11,13,18H,4,8-9H2,1-3H3
InChIKeyXMZQDHWJXXCWLJ-UHFFFAOYSA-N
XLogP2.65
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol (CID 61424541) is 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol is CCC1COC(C)CN1c1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol?
The InChIKey is XMZQDHWJXXCWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-13-9-21-10(2)8-16(13)14-6-5-12(11(3)18)7-15(14)17(19)20/h5-7,10-11,13,18H,4,8-9H2,1-3H3.
What are the key properties of 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol?
1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 61424541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).